GENERAL INFO

Title: 000003765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -438.670845377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4874 0.8155 1.0135 2.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2814 -52.6640 -55.0841 -7.4096 2.0330 0.4540

JOB |

Energies

Energy Value Units
SCF Done: -438.670801248 Eh
Zero-point correction 0.145482 Eh
Thermal correction to Energy 0.153898 Eh
Thermal correction to Enthalpy 0.154842 Eh
Thermal correction to Gibbs Free Energy 0.112152 Eh
Sum of electronic and zero-point Energies -438.525319 Eh
Sum of electronic and thermal Energies -438.516903 Eh
Sum of electronic and thermal Enthalpies -438.515959 Eh
Sum of electronic and thermal Free Energies -438.558650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4954 -0.9853 0.8254 2.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7586 -53.0789 -55.3352 -7.0499 -2.3740 -0.5679

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